2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde

C8H8ClFO2 — CID 142585654

IUPAC2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
SMILESO=CCOC1=CC(F)C(Cl)C=C1
InChIInChI=1S/C8H8ClFO2/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-3,5,7-8H,4H2
InChIKeyLKQTWQVCKMSLMV-UHFFFAOYSA-N
MW190.60 g/mol
LogP1.60
Rot. Bonds3

About 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde

2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde (PubChem CID 142585654) has the molecular formula C8H8ClFO2 and a molecular weight of 190.60 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
PubChem CID142585654
Molecular FormulaC8H8ClFO2
Molecular Weight190.60 g/mol
Exact Mass190.02
IUPAC Name2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
SMILESO=CCOC1=CC(F)C(Cl)C=C1
InChIInChI=1S/C8H8ClFO2/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-3,5,7-8H,4H2
InChIKeyLKQTWQVCKMSLMV-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.60
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate
CID 142490362
2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetaldehyde
CID 169992474
2-(3-Chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal
CID 89071193
2-Cyclohexa-1,5-dien-1-yloxyacetaldehyde
CID 142289150
2-(6-Chlorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde
CID 143775485

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde (CID 142585654) is 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde is O=CCOC1=CC(F)C(Cl)C=C1.
What is the InChIKey of 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is LKQTWQVCKMSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-3,5,7-8H,4H2.
What are the key properties of 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde?
2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 190.60 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorocyclohexa-1,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 142585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).